propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate

C16H22O3 — CID 140807788

IUPACpropyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1cccc(OC(C)CC)c1
InChIInChI=1S/C16H22O3/c1-4-11-18-16(17)10-9-14-7-6-8-15(12-14)19-13(3)5-2/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyNGYALRLOQBFBPL-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.83
Rot. Bonds7

About propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate

propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate (PubChem CID 140807788) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
PubChem CID140807788
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namepropyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1cccc(OC(C)CC)c1
InChIInChI=1S/C16H22O3/c1-4-11-18-16(17)10-9-14-7-6-8-15(12-14)19-13(3)5-2/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyNGYALRLOQBFBPL-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807784
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
CID 130331796
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
CID 54312712
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate (CID 140807788) is propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate is CCCOC(=O)C=Cc1cccc(OC(C)CC)c1.
What is the InChIKey of propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is NGYALRLOQBFBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-11-18-16(17)10-9-14-7-6-8-15(12-14)19-13(3)5-2/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 140807788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).